Information card for entry 4121932

Structure parameters

• Formula: C138.5 H82 N6 Ni O3
• Calculated formula: C138.5 H82 N6 Ni O3
• Title of publication: Synthesis and Structure of an Open-Cage Thiafullerene C69S: Reactivity Differences of an Open-Cage C70 Tetraketone Relative to Its C60 Analogue.
• Authors of publication: Zhang, Rui; Futagoishi, Tsukasa; Murata, Michihisa; Wakamiya, Atsushi; Murata, Yasujiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 23
• Pages of publication: 8193 - 8196
• a: 14.682 ± 0.0003 Å
• b: 14.9432 ± 0.0003 Å
• c: 22.5408 ± 0.0004 Å
• α: 104.896 ± 0.0009°
• β: 102.991 ± 0.001°
• γ: 99.4224 ± 0.0012°
• Cell volume: 4526.19 ± 0.16 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.2188
• Weighted residual factors for all reflections included in the refinement: 0.2384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.85 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No